REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.126 176.094 0.053 0.000 1.182 1 V CA 0.000 62.353 62.300 0.089 0.000 1.235 1 V CB 0.000 31.934 31.823 0.185 0.000 1.184 2 L N 1.466 122.707 121.223 0.029 0.000 3.429 2 L HA 0.697 5.037 4.340 -0.001 0.000 0.311 2 L C 0.493 177.369 176.870 0.010 0.000 1.274 2 L CA 0.828 55.676 54.840 0.015 0.000 1.037 2 L CB 0.915 42.977 42.059 0.004 0.000 1.433 2 L HN 0.625 nan 8.230 nan 0.000 0.614 3 S N -1.387 114.321 115.700 0.013 0.000 2.786 3 S HA 0.759 5.229 4.470 -0.001 0.000 0.302 3 S C 0.849 175.453 174.600 0.007 0.000 1.080 3 S CA 0.113 58.318 58.200 0.007 0.000 0.925 3 S CB 1.482 64.686 63.200 0.006 0.000 1.325 3 S HN 0.080 nan 8.310 nan 0.000 0.576 4 A N -0.006 122.817 122.820 0.004 0.000 1.963 4 A HA 0.635 4.955 4.320 -0.001 0.000 0.207 4 A C 2.252 179.837 177.584 0.002 0.000 1.243 4 A CA 0.923 52.961 52.037 0.002 0.000 0.728 4 A CB -1.463 17.537 19.000 -0.000 0.000 0.895 4 A HN 1.269 nan 8.150 nan 0.000 0.467 5 A N 0.756 123.578 122.820 0.002 0.000 1.902 5 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 5 A C 1.709 179.295 177.584 0.004 0.000 1.181 5 A CA 1.935 53.973 52.037 0.002 0.000 0.623 5 A CB -0.558 18.442 19.000 -0.000 0.000 0.818 5 A HN 0.471 nan 8.150 nan 0.000 0.443 6 D N -0.052 120.353 120.400 0.009 0.000 2.088 6 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 6 D C 1.820 178.124 176.300 0.007 0.000 0.983 6 D CA 1.487 55.497 54.000 0.017 0.000 0.846 6 D CB -0.579 40.242 40.800 0.035 0.000 0.992 6 D HN 0.415 nan 8.370 nan 0.000 0.448 7 K N 0.021 120.427 120.400 0.010 0.000 2.117 7 K HA -0.205 4.114 4.320 -0.001 0.000 0.215 7 K C 2.170 178.761 176.600 -0.015 0.000 1.053 7 K CA 2.087 58.373 56.287 -0.003 0.000 0.935 7 K CB -0.413 32.088 32.500 0.002 0.000 0.719 7 K HN 0.141 nan 8.250 nan 0.000 0.460 8 T N 0.428 114.979 114.554 -0.005 0.000 2.821 8 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 8 T C 1.458 176.159 174.700 0.001 0.000 1.046 8 T CA 1.413 63.512 62.100 -0.002 0.000 1.139 8 T CB -0.245 68.624 68.868 0.001 0.000 0.871 8 T HN 0.356 nan 8.240 nan 0.000 0.454 9 N N 0.361 119.061 118.700 0.001 0.000 2.354 9 N HA -0.007 4.732 4.740 -0.001 0.000 0.179 9 N C 1.715 177.227 175.510 0.004 0.000 1.021 9 N CA 0.354 53.410 53.050 0.009 0.000 0.887 9 N CB 0.040 38.533 38.487 0.009 0.000 0.974 9 N HN 0.153 nan 8.380 nan 0.000 0.437 10 V N 1.852 121.743 119.914 -0.039 0.000 2.231 10 V HA -0.190 3.929 4.120 -0.001 0.000 0.240 10 V C 2.030 178.070 176.094 -0.090 0.000 1.039 10 V CA 1.523 63.741 62.300 -0.137 0.000 0.998 10 V CB -0.482 31.176 31.823 -0.275 0.000 0.639 10 V HN 0.190 nan 8.190 nan 0.000 0.451 11 K N 0.669 121.025 120.400 -0.073 0.000 2.074 11 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 11 K C 2.293 178.922 176.600 0.049 0.000 1.048 11 K CA 1.655 57.936 56.287 -0.010 0.000 0.926 11 K CB -0.562 31.931 32.500 -0.012 0.000 0.713 11 K HN 0.472 nan 8.250 nan 0.000 0.444 12 A N 1.722 124.563 122.820 0.036 0.000 1.908 12 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 12 A C 2.390 180.024 177.584 0.083 0.000 1.181 12 A CA 1.985 54.052 52.037 0.050 0.000 0.627 12 A CB -0.769 18.252 19.000 0.034 0.000 0.818 12 A HN 0.364 nan 8.150 nan 0.000 0.445 13 A N -1.364 121.517 122.820 0.103 0.000 1.829 13 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 13 A C 2.149 179.868 177.584 0.225 0.000 1.207 13 A CA 1.369 53.505 52.037 0.163 0.000 0.622 13 A CB -1.357 17.758 19.000 0.191 0.000 0.846 13 A HN 0.782 nan 8.150 nan 0.000 0.447 14 W N 0.687 121.973 121.300 -0.023 0.000 2.313 14 W HA -0.232 4.427 4.660 -0.002 0.000 0.293 14 W C 2.683 179.210 176.519 0.013 0.000 1.216 14 W CA 1.836 59.176 57.345 -0.009 0.000 1.223 14 W CB -0.201 29.219 29.460 -0.067 0.000 1.138 14 W HN 0.452 nan 8.180 nan 0.000 0.535 15 S N 0.406 116.215 115.700 0.182 0.000 2.392 15 S HA -0.260 4.209 4.470 -0.001 0.000 0.232 15 S C 1.575 176.191 174.600 0.027 0.000 1.041 15 S CA 2.142 60.391 58.200 0.081 0.000 1.026 15 S CB -0.130 63.112 63.200 0.071 0.000 0.845 15 S HN 0.174 nan 8.310 nan 0.000 0.465 16 K N 0.077 120.503 120.400 0.043 0.000 2.243 16 K HA 0.206 4.525 4.320 -0.001 0.000 0.201 16 K C 1.777 178.391 176.600 0.023 0.000 1.051 16 K CA 0.533 56.844 56.287 0.040 0.000 0.970 16 K CB -0.143 32.400 32.500 0.072 0.000 0.755 16 K HN 0.197 nan 8.250 nan 0.000 0.465 17 V N 0.156 120.031 119.914 -0.064 0.000 2.548 17 V HA -0.067 4.052 4.120 -0.001 0.000 0.249 17 V C 1.704 177.646 176.094 -0.254 0.000 1.055 17 V CA 1.397 63.610 62.300 -0.145 0.000 1.065 17 V CB -1.042 30.445 31.823 -0.561 0.000 0.681 17 V HN 0.573 nan 8.190 nan 0.000 0.462 18 G N 0.949 109.587 108.800 -0.270 0.000 2.699 18 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.347 18 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.347 18 G C 1.118 175.828 174.900 -0.317 0.000 1.225 18 G CA 0.708 45.666 45.100 -0.238 0.000 0.973 18 G HN 0.942 nan 8.290 nan 0.000 0.551 19 G N -1.269 107.296 108.800 -0.392 0.000 3.141 19 G HA2 0.354 4.314 3.960 -0.001 0.000 0.218 19 G HA3 0.354 4.314 3.960 -0.001 0.000 0.218 19 G C 1.008 175.591 174.900 -0.528 0.000 1.170 19 G CA 1.043 45.900 45.100 -0.404 0.000 0.769 19 G HN 0.717 nan 8.290 nan 0.000 0.546 20 H N 0.232 119.011 119.070 -0.485 0.000 2.539 20 H HA 0.266 4.821 4.556 -0.001 0.000 0.269 20 H C 2.547 177.333 175.328 -0.902 0.000 0.980 20 H CA 0.370 55.936 56.048 -0.804 0.000 1.152 20 H CB 0.234 29.228 29.762 -1.281 0.000 1.407 20 H HN 0.350 nan 8.280 nan 0.000 0.564 21 A N 1.192 123.704 122.820 -0.513 0.000 1.929 21 A HA -0.253 4.066 4.320 -0.001 0.000 0.221 21 A C 2.732 180.217 177.584 -0.166 0.000 1.211 21 A CA 2.099 53.935 52.037 -0.335 0.000 0.657 21 A CB -1.238 17.675 19.000 -0.145 0.000 0.827 21 A HN 0.480 nan 8.150 nan 0.000 0.462 22 G N -1.063 107.644 108.800 -0.155 0.000 2.484 22 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.215 22 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.215 22 G C 1.337 176.194 174.900 -0.071 0.000 1.219 22 G CA 1.061 46.117 45.100 -0.074 0.000 0.791 22 G HN 0.638 nan 8.290 nan 0.000 0.550 23 E N -0.252 119.857 120.200 -0.152 0.000 2.095 23 E HA -0.271 4.078 4.350 -0.001 0.000 0.212 23 E C 2.219 178.842 176.600 0.038 0.000 1.044 23 E CA 1.970 58.308 56.400 -0.104 0.000 0.857 23 E CB -0.428 29.134 29.700 -0.230 0.000 0.764 23 E HN 0.721 nan 8.360 nan 0.000 0.462 24 Y N -0.254 119.995 120.300 -0.086 0.000 2.128 24 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 24 Y C 2.737 178.639 175.900 0.003 0.000 1.154 24 Y CA 0.155 58.218 58.100 -0.062 0.000 1.149 24 Y CB -0.625 37.778 38.460 -0.095 0.000 0.976 24 Y HN 0.192 nan 8.280 nan 0.000 0.505 25 G N 0.209 109.122 108.800 0.188 0.000 2.469 25 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.219 25 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.219 25 G C 1.800 176.767 174.900 0.112 0.000 1.150 25 G CA 1.240 46.427 45.100 0.146 0.000 0.763 25 G HN 0.483 nan 8.290 nan 0.000 0.561 26 A N 0.833 123.716 122.820 0.105 0.000 1.828 26 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 26 A C 2.175 179.820 177.584 0.101 0.000 1.203 26 A CA 2.099 54.202 52.037 0.109 0.000 0.614 26 A CB -0.824 18.234 19.000 0.095 0.000 0.844 26 A HN 0.467 nan 8.150 nan 0.000 0.445 27 E N -0.121 120.142 120.200 0.106 0.000 2.114 27 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 27 E C 2.055 178.676 176.600 0.035 0.000 1.008 27 E CA 1.468 57.917 56.400 0.081 0.000 0.810 27 E CB -0.318 29.455 29.700 0.121 0.000 0.739 27 E HN 0.528 nan 8.360 nan 0.000 0.456 28 A N 0.572 123.417 122.820 0.041 0.000 1.883 28 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 28 A C 2.119 179.665 177.584 -0.064 0.000 1.186 28 A CA 1.458 53.492 52.037 -0.004 0.000 0.624 28 A CB -0.665 18.354 19.000 0.031 0.000 0.822 28 A HN 0.318 nan 8.150 nan 0.000 0.444 29 L N -0.395 120.785 121.223 -0.071 0.000 2.131 29 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 29 L C 2.431 179.148 176.870 -0.255 0.000 1.092 29 L CA 2.035 56.723 54.840 -0.254 0.000 0.759 29 L CB -0.460 41.548 42.059 -0.084 0.000 0.903 29 L HN 0.559 nan 8.230 nan 0.000 0.435 30 E N -0.326 119.873 120.200 -0.002 0.000 2.006 30 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 30 E C 2.336 178.940 176.600 0.007 0.000 0.993 30 E CA 0.934 57.383 56.400 0.082 0.000 0.808 30 E CB 0.002 29.725 29.700 0.039 0.000 0.764 30 E HN 0.336 nan 8.360 nan 0.000 0.449 31 R N 0.045 120.527 120.500 -0.030 0.000 2.174 31 R HA -0.208 4.131 4.340 -0.001 0.000 0.253 31 R C 2.404 178.708 176.300 0.007 0.000 1.165 31 R CA 1.862 57.945 56.100 -0.028 0.000 0.984 31 R CB -0.331 29.945 30.300 -0.039 0.000 0.873 31 R HN 0.373 nan 8.270 nan 0.000 0.456 32 M N -0.460 119.104 119.600 -0.060 0.000 2.236 32 M HA -0.063 4.416 4.480 -0.001 0.000 0.266 32 M C 1.153 177.442 176.300 -0.020 0.000 1.070 32 M CA 1.519 56.805 55.300 -0.023 0.000 1.137 32 M CB 0.148 32.596 32.600 -0.254 0.000 1.378 32 M HN -0.006 nan 8.290 nan 0.000 0.426 33 F N 0.384 120.376 119.950 0.070 0.000 2.186 33 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 33 F C 1.975 177.790 175.800 0.025 0.000 1.090 33 F CA 0.843 58.871 58.000 0.046 0.000 1.307 33 F CB -0.978 38.023 39.000 0.002 0.000 1.019 33 F HN 0.123 nan 8.300 nan 0.000 0.489 34 L N -0.104 121.211 121.223 0.153 0.000 2.023 34 L HA 0.027 4.366 4.340 -0.001 0.000 0.205 34 L C 2.691 179.530 176.870 -0.052 0.000 1.073 34 L CA 2.068 56.933 54.840 0.042 0.000 0.745 34 L CB -1.737 40.323 42.059 0.001 0.000 0.900 34 L HN 0.168 nan 8.230 nan 0.000 0.435 35 G N -2.084 106.640 108.800 -0.126 0.000 2.421 35 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 35 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 35 G C 0.254 174.703 174.900 -0.752 0.000 1.143 35 G CA 0.110 44.952 45.100 -0.431 0.000 0.784 35 G HN 0.283 nan 8.290 nan 0.000 0.541 36 F N 0.352 120.331 119.950 0.047 0.000 2.550 36 F HA 0.377 4.903 4.527 -0.002 0.000 0.348 36 F C -1.668 174.188 175.800 0.093 0.000 1.219 36 F CA -2.137 55.897 58.000 0.056 0.000 1.203 36 F CB 2.127 41.151 39.000 0.040 0.000 1.436 36 F HN -0.092 nan 8.300 nan 0.000 0.541 37 P HA -0.271 nan 4.420 nan 0.000 0.220 37 P C 1.855 179.267 177.300 0.185 0.000 1.155 37 P CA 2.324 65.514 63.100 0.151 0.000 0.880 37 P CB -0.049 31.700 31.700 0.082 0.000 0.790 38 T N -4.706 109.962 114.554 0.190 0.000 3.051 38 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 38 T C 1.482 176.319 174.700 0.229 0.000 1.127 38 T CA 1.609 63.811 62.100 0.171 0.000 1.107 38 T CB -1.486 67.470 68.868 0.148 0.000 0.898 38 T HN 0.243 nan 8.240 nan 0.000 0.517 39 T N -1.170 113.570 114.554 0.310 0.000 3.088 39 T HA 0.223 4.573 4.350 -0.001 0.000 0.259 39 T C 1.736 176.783 174.700 0.579 0.000 1.122 39 T CA 0.047 62.400 62.100 0.423 0.000 1.095 39 T CB -0.246 68.797 68.868 0.292 0.000 0.930 39 T HN 0.384 nan 8.240 nan 0.000 0.508 40 K N 1.089 121.752 120.400 0.437 0.000 2.063 40 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 40 K C 2.424 179.157 176.600 0.222 0.000 1.048 40 K CA 1.739 58.193 56.287 0.278 0.000 0.928 40 K CB -0.661 31.911 32.500 0.119 0.000 0.713 40 K HN 0.325 nan 8.250 nan 0.000 0.442 41 T N 0.689 115.330 114.554 0.146 0.000 2.714 41 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 41 T C 1.313 175.966 174.700 -0.080 0.000 1.036 41 T CA 1.584 63.673 62.100 -0.018 0.000 1.148 41 T CB -0.382 68.394 68.868 -0.154 0.000 0.856 41 T HN 0.277 nan 8.240 nan 0.000 0.462 42 Y N -0.686 119.679 120.300 0.109 0.000 2.578 42 Y HA 0.254 4.804 4.550 -0.001 0.000 0.297 42 Y C 0.272 175.942 175.900 -0.384 0.000 1.176 42 Y CA -0.128 57.910 58.100 -0.103 0.000 1.315 42 Y CB -0.106 38.280 38.460 -0.123 0.000 1.031 42 Y HN 0.163 nan 8.280 nan 0.000 0.524 43 F N -0.809 119.122 119.950 -0.032 0.000 2.646 43 F HA 0.340 4.866 4.527 -0.001 0.000 0.336 43 F C -2.199 173.499 175.800 -0.171 0.000 1.437 43 F CA -2.177 55.647 58.000 -0.292 0.000 1.142 43 F CB 0.982 39.673 39.000 -0.515 0.000 1.530 43 F HN -0.117 nan 8.300 nan 0.000 0.591 44 P HA -0.108 nan 4.420 nan 0.000 0.221 44 P C 1.488 178.900 177.300 0.187 0.000 1.155 44 P CA 1.172 64.351 63.100 0.131 0.000 0.812 44 P CB -0.064 31.699 31.700 0.104 0.000 0.801 45 H N -1.956 117.174 119.070 0.101 0.000 2.556 45 H HA 0.134 4.689 4.556 -0.001 0.000 0.268 45 H C 0.102 175.665 175.328 0.391 0.000 0.996 45 H CA -0.189 55.969 56.048 0.183 0.000 1.157 45 H CB -1.306 28.547 29.762 0.153 0.000 1.355 45 H HN 0.172 nan 8.280 nan 0.000 0.597 46 F N 1.287 121.099 119.950 -0.229 0.000 2.425 46 F HA 0.163 4.690 4.527 -0.001 0.000 0.331 46 F C 0.572 176.286 175.800 -0.143 0.000 1.085 46 F CA -1.329 56.553 58.000 -0.197 0.000 1.028 46 F CB 1.610 40.474 39.000 -0.226 0.000 1.177 46 F HN -0.018 nan 8.300 nan 0.000 0.487 47 D N 4.119 124.504 120.400 -0.024 0.000 2.494 47 D HA 0.107 4.746 4.640 -0.001 0.000 0.217 47 D C 0.587 176.846 176.300 -0.068 0.000 1.153 47 D CA -0.223 53.749 54.000 -0.047 0.000 0.954 47 D CB 0.487 41.251 40.800 -0.061 0.000 1.034 47 D HN 0.260 nan 8.370 nan 0.000 0.518 48 L N 1.982 123.143 121.223 -0.104 0.000 2.784 48 L HA -0.008 4.332 4.340 -0.001 0.000 0.247 48 L C 1.282 178.127 176.870 -0.041 0.000 1.162 48 L CA 0.406 55.150 54.840 -0.160 0.000 0.881 48 L CB -2.349 39.520 42.059 -0.318 0.000 1.032 48 L HN 0.237 nan 8.230 nan 0.000 0.446 49 S N -0.560 115.135 115.700 -0.009 0.000 2.576 49 S HA 0.025 4.494 4.470 -0.001 0.000 0.276 49 S C 0.389 175.050 174.600 0.102 0.000 1.339 49 S CA -0.388 57.835 58.200 0.038 0.000 1.039 49 S CB 0.325 63.535 63.200 0.018 0.000 0.902 49 S HN 0.563 nan 8.310 nan 0.000 0.516 50 H N 2.167 121.242 119.070 0.009 0.000 3.064 50 H HA 0.215 4.770 4.556 -0.001 0.000 0.329 50 H C 1.596 176.929 175.328 0.009 0.000 1.020 50 H CA 0.777 56.836 56.048 0.018 0.000 1.402 50 H CB -0.026 29.747 29.762 0.018 0.000 1.379 50 H HN 1.082 nan 8.280 nan 0.000 0.594 51 G N 3.139 112.042 108.800 0.172 0.000 2.220 51 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.269 51 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.269 51 G C 0.486 175.379 174.900 -0.012 0.000 0.977 51 G CA 0.723 45.804 45.100 -0.031 0.000 0.634 51 G HN 0.920 nan 8.290 nan 0.000 0.539 52 S N 0.247 115.953 115.700 0.010 0.000 2.631 52 S HA 0.288 4.757 4.470 -0.001 0.000 0.311 52 S C 1.881 176.458 174.600 -0.040 0.000 1.254 52 S CA 0.843 59.028 58.200 -0.026 0.000 1.039 52 S CB 0.720 63.900 63.200 -0.034 0.000 0.753 52 S HN 1.842 nan 8.310 nan 0.000 0.494 53 A N 4.056 126.837 122.820 -0.065 0.000 2.066 53 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 53 A C 2.206 179.727 177.584 -0.106 0.000 1.157 53 A CA 1.333 53.330 52.037 -0.067 0.000 0.670 53 A CB -0.457 18.506 19.000 -0.062 0.000 0.804 53 A HN 0.951 nan 8.150 nan 0.000 0.453 54 Q N -0.548 119.135 119.800 -0.195 0.000 2.020 54 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 54 Q C 2.178 178.020 176.000 -0.263 0.000 0.974 54 Q CA 1.591 57.156 55.803 -0.397 0.000 0.829 54 Q CB -0.302 27.974 28.738 -0.769 0.000 0.894 54 Q HN 0.466 nan 8.270 nan 0.000 0.433 55 V N 1.700 121.542 119.914 -0.121 0.000 2.255 55 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 55 V C 2.336 178.503 176.094 0.121 0.000 1.051 55 V CA 2.059 64.414 62.300 0.092 0.000 1.018 55 V CB -0.674 31.225 31.823 0.126 0.000 0.641 55 V HN 0.367 nan 8.190 nan 0.000 0.445 56 K N 0.343 120.780 120.400 0.062 0.000 2.059 56 K HA -0.276 4.044 4.320 -0.001 0.000 0.212 56 K C 2.073 178.708 176.600 0.058 0.000 1.050 56 K CA 2.092 58.413 56.287 0.056 0.000 0.927 56 K CB -0.365 32.150 32.500 0.024 0.000 0.714 56 K HN 0.458 nan 8.250 nan 0.000 0.447 57 A N -0.371 122.476 122.820 0.044 0.000 2.014 57 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 57 A C 1.813 179.474 177.584 0.128 0.000 1.163 57 A CA 1.545 53.616 52.037 0.057 0.000 0.652 57 A CB -0.556 18.458 19.000 0.022 0.000 0.808 57 A HN 0.579 nan 8.150 nan 0.000 0.449 58 H N -0.693 118.439 119.070 0.103 0.000 2.415 58 H HA 0.134 4.689 4.556 -0.001 0.000 0.297 58 H C 2.117 177.560 175.328 0.191 0.000 1.048 58 H CA 1.361 57.546 56.048 0.228 0.000 1.365 58 H CB -0.399 29.641 29.762 0.463 0.000 1.421 58 H HN 0.307 nan 8.280 nan 0.000 0.533 59 G N 0.469 109.366 108.800 0.161 0.000 2.485 59 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.221 59 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.221 59 G C 1.726 176.650 174.900 0.041 0.000 1.115 59 G CA 1.170 46.324 45.100 0.090 0.000 0.751 59 G HN 0.350 nan 8.290 nan 0.000 0.567 60 K N 0.925 121.347 120.400 0.035 0.000 2.031 60 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 60 K C 2.452 179.064 176.600 0.020 0.000 1.049 60 K CA 1.136 57.437 56.287 0.024 0.000 0.939 60 K CB -0.170 32.345 32.500 0.025 0.000 0.717 60 K HN 0.198 nan 8.250 nan 0.000 0.438 61 K N 0.106 120.501 120.400 -0.008 0.000 2.148 61 K HA -0.057 4.263 4.320 -0.001 0.000 0.204 61 K C 1.990 178.584 176.600 -0.009 0.000 1.050 61 K CA 1.312 57.595 56.287 -0.007 0.000 0.942 61 K CB -0.141 32.352 32.500 -0.011 0.000 0.724 61 K HN 0.011 nan 8.250 nan 0.000 0.446 62 V N 1.152 121.033 119.914 -0.056 0.000 2.270 62 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 62 V C 2.545 178.710 176.094 0.119 0.000 1.043 62 V CA 2.168 64.479 62.300 0.019 0.000 1.014 62 V CB -1.253 30.578 31.823 0.013 0.000 0.645 62 V HN 0.422 nan 8.190 nan 0.000 0.447 63 G N -0.324 108.553 108.800 0.129 0.000 2.469 63 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.220 63 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.220 63 G C 1.174 176.216 174.900 0.236 0.000 1.136 63 G CA 1.516 46.739 45.100 0.206 0.000 0.759 63 G HN 0.546 nan 8.290 nan 0.000 0.562 64 D N 0.488 120.973 120.400 0.141 0.000 2.075 64 D HA 0.097 4.736 4.640 -0.001 0.000 0.196 64 D C 2.836 179.211 176.300 0.125 0.000 0.985 64 D CA 1.440 55.517 54.000 0.127 0.000 0.834 64 D CB -0.395 40.451 40.800 0.076 0.000 0.987 64 D HN 0.238 nan 8.370 nan 0.000 0.452 65 A N 0.172 123.046 122.820 0.090 0.000 2.054 65 A HA -0.206 4.113 4.320 -0.001 0.000 0.223 65 A C 2.106 179.728 177.584 0.064 0.000 1.169 65 A CA 1.214 53.287 52.037 0.060 0.000 0.655 65 A CB -0.798 18.234 19.000 0.053 0.000 0.812 65 A HN 0.292 nan 8.150 nan 0.000 0.462 66 L N -1.563 119.733 121.223 0.122 0.000 2.270 66 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 66 L C 2.369 179.199 176.870 -0.068 0.000 1.104 66 L CA 1.344 56.220 54.840 0.061 0.000 0.804 66 L CB -0.355 41.789 42.059 0.143 0.000 0.937 66 L HN 0.325 nan 8.230 nan 0.000 0.450 67 T N 0.049 114.706 114.554 0.172 0.000 3.023 67 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 67 T C 1.718 176.478 174.700 0.101 0.000 1.093 67 T CA 0.611 62.845 62.100 0.223 0.000 1.129 67 T CB 0.079 69.165 68.868 0.364 0.000 0.899 67 T HN 0.091 nan 8.240 nan 0.000 0.491 68 L N 1.263 122.526 121.223 0.068 0.000 2.179 68 L HA 0.359 4.698 4.340 -0.001 0.000 0.208 68 L C 2.476 179.368 176.870 0.037 0.000 1.096 68 L CA 1.183 56.038 54.840 0.025 0.000 0.779 68 L CB -0.742 41.283 42.059 -0.057 0.000 0.922 68 L HN 0.171 nan 8.230 nan 0.000 0.443 69 A N -1.207 121.633 122.820 0.032 0.000 1.929 69 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 69 A C 2.162 179.826 177.584 0.133 0.000 1.176 69 A CA 1.535 53.629 52.037 0.095 0.000 0.628 69 A CB -0.871 18.209 19.000 0.133 0.000 0.816 69 A HN 0.247 nan 8.150 nan 0.000 0.444 70 V N -0.319 119.569 119.914 -0.044 0.000 2.759 70 V HA -0.107 4.012 4.120 -0.001 0.000 0.256 70 V C 2.307 178.389 176.094 -0.020 0.000 1.080 70 V CA 1.722 63.907 62.300 -0.192 0.000 1.101 70 V CB -0.671 30.876 31.823 -0.459 0.000 0.698 70 V HN 0.617 nan 8.190 nan 0.000 0.477 71 G N -1.919 106.950 108.800 0.114 0.000 3.189 71 G HA2 0.059 4.019 3.960 -0.001 0.000 0.225 71 G HA3 0.059 4.019 3.960 -0.001 0.000 0.225 71 G C 0.319 175.224 174.900 0.008 0.000 1.159 71 G CA -0.055 45.113 45.100 0.114 0.000 0.763 71 G HN 0.651 nan 8.290 nan 0.000 0.549 72 H N -0.694 118.377 119.070 0.003 0.000 3.064 72 H HA 0.242 4.797 4.556 -0.001 0.000 0.232 72 H C 1.529 176.865 175.328 0.014 0.000 1.308 72 H CA -0.630 55.423 56.048 0.007 0.000 1.010 72 H CB -0.072 29.694 29.762 0.006 0.000 2.408 72 H HN 0.093 nan 8.280 nan 0.000 0.599 73 L N -0.345 120.935 121.223 0.095 0.000 2.261 73 L HA -0.160 4.179 4.340 -0.001 0.000 0.216 73 L C 1.071 177.972 176.870 0.053 0.000 1.114 73 L CA 1.599 56.489 54.840 0.084 0.000 0.777 73 L CB -0.058 42.040 42.059 0.065 0.000 0.910 73 L HN 0.377 nan 8.230 nan 0.000 0.440 74 D N -0.514 119.907 120.400 0.035 0.000 2.117 74 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 74 D C 0.766 177.083 176.300 0.028 0.000 0.982 74 D CA 1.138 55.150 54.000 0.020 0.000 0.828 74 D CB 0.035 40.836 40.800 0.001 0.000 0.967 74 D HN 0.156 nan 8.370 nan 0.000 0.464 75 D N -0.572 119.861 120.400 0.055 0.000 2.502 75 D HA 0.178 4.818 4.640 -0.001 0.000 0.301 75 D C 0.858 177.186 176.300 0.047 0.000 1.202 75 D CA -0.153 53.875 54.000 0.046 0.000 0.878 75 D CB 0.170 40.998 40.800 0.047 0.000 1.062 75 D HN -0.036 nan 8.370 nan 0.000 0.499 76 L N 1.582 122.818 121.223 0.021 0.000 2.042 76 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 76 L C -0.575 176.269 176.870 -0.044 0.000 1.076 76 L CA 1.274 56.104 54.840 -0.016 0.000 0.749 76 L CB -1.282 40.746 42.059 -0.051 0.000 0.893 76 L HN 0.317 nan 8.230 nan 0.000 0.432 77 P HA -0.168 nan 4.420 nan 0.000 0.215 77 P C 1.545 178.820 177.300 -0.041 0.000 1.157 77 P CA 1.873 64.942 63.100 -0.051 0.000 0.874 77 P CB -0.172 31.502 31.700 -0.043 0.000 0.790 78 G N -0.709 108.078 108.800 -0.022 0.000 2.403 78 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 78 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 78 G C 1.579 176.463 174.900 -0.028 0.000 1.154 78 G CA 0.832 45.922 45.100 -0.016 0.000 0.784 78 G HN 0.313 nan 8.290 nan 0.000 0.538 79 A N 0.800 123.596 122.820 -0.040 0.000 1.841 79 A HA 0.192 4.511 4.320 -0.001 0.000 0.214 79 A C 2.044 179.574 177.584 -0.091 0.000 1.195 79 A CA 0.803 52.779 52.037 -0.102 0.000 0.611 79 A CB -0.419 18.475 19.000 -0.177 0.000 0.835 79 A HN 0.299 nan 8.150 nan 0.000 0.443 80 L N 0.399 121.575 121.223 -0.079 0.000 2.682 80 L HA 0.049 4.388 4.340 -0.001 0.000 0.240 80 L C 2.108 178.945 176.870 -0.055 0.000 1.178 80 L CA 0.043 54.840 54.840 -0.071 0.000 0.970 80 L CB -0.471 41.530 42.059 -0.095 0.000 1.179 80 L HN 0.449 nan 8.230 nan 0.000 0.435 81 S N 2.112 117.785 115.700 -0.045 0.000 2.482 81 S HA -0.300 4.169 4.470 -0.001 0.000 0.226 81 S C 1.696 176.288 174.600 -0.013 0.000 1.048 81 S CA 2.455 60.635 58.200 -0.033 0.000 1.158 81 S CB -0.183 63.002 63.200 -0.025 0.000 1.130 81 S HN 0.845 nan 8.310 nan 0.000 0.413 82 D N 0.813 121.214 120.400 0.003 0.000 2.220 82 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 82 D C 1.853 178.188 176.300 0.058 0.000 1.001 82 D CA 1.527 55.543 54.000 0.027 0.000 0.875 82 D CB -0.535 40.281 40.800 0.027 0.000 0.921 82 D HN 0.484 nan 8.370 nan 0.000 0.454 83 L N -0.167 121.094 121.223 0.064 0.000 2.201 83 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 83 L C 2.633 179.612 176.870 0.182 0.000 1.105 83 L CA 0.888 55.817 54.840 0.148 0.000 0.775 83 L CB -0.463 41.654 42.059 0.096 0.000 0.913 83 L HN 0.185 nan 8.230 nan 0.000 0.440 84 S N -0.026 115.699 115.700 0.042 0.000 2.355 84 S HA -0.161 4.308 4.470 -0.001 0.000 0.222 84 S C 1.850 176.469 174.600 0.032 0.000 1.031 84 S CA 1.105 59.293 58.200 -0.019 0.000 0.993 84 S CB -0.148 62.999 63.200 -0.088 0.000 0.859 84 S HN 0.429 nan 8.310 nan 0.000 0.453 85 N N 1.181 119.912 118.700 0.052 0.000 2.021 85 N HA -0.156 4.584 4.740 -0.001 0.000 0.198 85 N C 1.743 177.321 175.510 0.113 0.000 1.041 85 N CA 1.693 54.798 53.050 0.092 0.000 0.862 85 N CB -0.673 37.865 38.487 0.085 0.000 1.048 85 N HN 0.338 nan 8.380 nan 0.000 0.427 86 L N 1.016 122.297 121.223 0.096 0.000 2.042 86 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 86 L C 1.833 178.664 176.870 -0.064 0.000 1.076 86 L CA 1.916 56.758 54.840 0.003 0.000 0.749 86 L CB -0.695 41.344 42.059 -0.032 0.000 0.893 86 L HN 0.239 nan 8.230 nan 0.000 0.432 87 H N -1.298 117.801 119.070 0.047 0.000 2.384 87 H HA 0.253 4.808 4.556 -0.001 0.000 0.300 87 H C 1.951 177.335 175.328 0.093 0.000 1.057 87 H CA 1.090 57.190 56.048 0.087 0.000 1.370 87 H CB -0.388 29.480 29.762 0.177 0.000 1.417 87 H HN 0.441 nan 8.280 nan 0.000 0.527 88 A N 0.383 123.275 122.820 0.119 0.000 1.838 88 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 88 A C 2.092 179.797 177.584 0.200 0.000 1.273 88 A CA 1.553 53.583 52.037 -0.011 0.000 0.602 88 A CB -0.976 17.760 19.000 -0.440 0.000 0.934 88 A HN 0.500 nan 8.150 nan 0.000 0.461 89 H N 0.212 119.315 119.070 0.054 0.000 2.319 89 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 89 H C 2.155 177.529 175.328 0.076 0.000 1.092 89 H CA 3.460 59.556 56.048 0.080 0.000 1.302 89 H CB -0.254 29.531 29.762 0.038 0.000 1.373 89 H HN 0.427 nan 8.280 nan 0.000 0.497 90 K N 0.728 121.049 120.400 -0.130 0.000 2.019 90 K HA 0.170 4.489 4.320 -0.001 0.000 0.209 90 K C 2.569 179.108 176.600 -0.101 0.000 1.032 90 K CA 1.126 57.288 56.287 -0.207 0.000 0.947 90 K CB -1.040 31.390 32.500 -0.117 0.000 0.757 90 K HN 0.346 nan 8.250 nan 0.000 0.444 91 L N -0.677 120.519 121.223 -0.045 0.000 2.313 91 L HA 0.135 4.474 4.340 -0.001 0.000 0.214 91 L C 0.870 177.813 176.870 0.122 0.000 1.119 91 L CA 0.264 55.102 54.840 -0.002 0.000 0.809 91 L CB -0.068 41.947 42.059 -0.073 0.000 0.933 91 L HN 0.475 nan 8.230 nan 0.000 0.449 92 R N 0.075 120.674 120.500 0.166 0.000 3.264 92 R HA -0.138 4.202 4.340 -0.001 0.000 0.251 92 R C -0.707 175.809 176.300 0.359 0.000 0.971 92 R CA -0.096 56.171 56.100 0.279 0.000 0.658 92 R CB -1.613 28.795 30.300 0.180 0.000 1.095 92 R HN 0.053 nan 8.270 nan 0.000 0.443 93 V N 0.894 121.012 119.914 0.339 0.000 2.572 93 V HA 0.029 4.149 4.120 -0.001 0.000 0.291 93 V C 1.031 177.335 176.094 0.350 0.000 1.039 93 V CA -0.221 62.179 62.300 0.167 0.000 1.055 93 V CB 1.219 32.991 31.823 -0.086 0.000 0.969 93 V HN 0.229 nan 8.190 nan 0.000 0.482 94 D N 6.108 126.679 120.400 0.284 0.000 2.425 94 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 94 D C -1.584 174.920 176.300 0.338 0.000 1.147 94 D CA -1.701 52.466 54.000 0.278 0.000 0.879 94 D CB 1.945 42.887 40.800 0.237 0.000 1.179 94 D HN 0.237 nan 8.370 nan 0.000 0.456 95 P HA -0.128 nan 4.420 nan 0.000 0.219 95 P C 1.524 179.045 177.300 0.367 0.000 1.146 95 P CA 0.405 63.782 63.100 0.461 0.000 0.808 95 P CB 0.366 32.214 31.700 0.247 0.000 0.779 96 V N 0.222 120.248 119.914 0.187 0.000 2.407 96 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 96 V C 2.065 178.169 176.094 0.017 0.000 1.055 96 V CA 1.724 64.075 62.300 0.085 0.000 1.049 96 V CB -1.137 30.714 31.823 0.047 0.000 0.662 96 V HN 0.188 nan 8.190 nan 0.000 0.455 97 N N 0.071 118.748 118.700 -0.038 0.000 2.205 97 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 97 N C 1.697 177.025 175.510 -0.303 0.000 1.015 97 N CA 1.594 54.511 53.050 -0.221 0.000 0.862 97 N CB -0.423 37.842 38.487 -0.369 0.000 0.986 97 N HN 0.486 nan 8.380 nan 0.000 0.429 98 F N 1.750 121.659 119.950 -0.069 0.000 2.102 98 F HA -0.069 4.457 4.527 -0.002 0.000 0.298 98 F C 2.352 178.106 175.800 -0.076 0.000 1.105 98 F CA 1.022 58.977 58.000 -0.075 0.000 1.239 98 F CB -0.301 38.652 39.000 -0.078 0.000 0.991 98 F HN -0.061 nan 8.300 nan 0.000 0.474 99 K N 0.562 121.020 120.400 0.096 0.000 2.009 99 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 99 K C 2.012 178.578 176.600 -0.056 0.000 1.049 99 K CA 1.705 58.002 56.287 0.018 0.000 0.929 99 K CB -0.711 31.783 32.500 -0.010 0.000 0.714 99 K HN 0.261 nan 8.250 nan 0.000 0.440 100 L N 0.681 121.784 121.223 -0.200 0.000 2.081 100 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 100 L C 2.456 179.216 176.870 -0.184 0.000 1.080 100 L CA 0.647 55.241 54.840 -0.409 0.000 0.754 100 L CB -0.491 41.153 42.059 -0.692 0.000 0.893 100 L HN 0.190 nan 8.230 nan 0.000 0.433 101 L N -0.845 120.303 121.223 -0.124 0.000 2.179 101 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 101 L C 2.479 179.358 176.870 0.015 0.000 1.096 101 L CA 1.569 56.368 54.840 -0.067 0.000 0.779 101 L CB -0.362 41.637 42.059 -0.099 0.000 0.922 101 L HN 0.067 nan 8.230 nan 0.000 0.443 102 S N -1.537 114.194 115.700 0.052 0.000 2.428 102 S HA -0.183 4.286 4.470 -0.001 0.000 0.230 102 S C 1.833 176.507 174.600 0.123 0.000 1.014 102 S CA 1.108 59.366 58.200 0.097 0.000 0.957 102 S CB -0.563 62.696 63.200 0.098 0.000 0.784 102 S HN 0.709 nan 8.310 nan 0.000 0.499 103 H N 0.912 119.996 119.070 0.023 0.000 2.333 103 H HA 0.037 4.592 4.556 -0.001 0.000 0.302 103 H C 2.010 177.370 175.328 0.053 0.000 1.075 103 H CA 1.535 57.612 56.048 0.048 0.000 1.348 103 H CB -0.784 28.988 29.762 0.017 0.000 1.393 103 H HN 0.326 nan 8.280 nan 0.000 0.509 104 C N 0.018 119.272 119.300 -0.077 0.000 2.432 104 C HA -0.005 4.455 4.460 -0.001 0.000 0.280 104 C C 2.837 177.759 174.990 -0.113 0.000 1.353 104 C CA 0.725 59.667 59.018 -0.127 0.000 1.766 104 C CB -1.197 26.547 27.740 0.006 0.000 1.924 104 C HN 0.587 nan 8.230 nan 0.000 0.509 105 L N 0.066 121.268 121.223 -0.036 0.000 2.156 105 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 105 L C 2.247 179.092 176.870 -0.043 0.000 1.095 105 L CA 1.645 56.495 54.840 0.016 0.000 0.770 105 L CB -0.264 41.869 42.059 0.123 0.000 0.914 105 L HN 0.295 nan 8.230 nan 0.000 0.439 106 L N -1.825 119.361 121.223 -0.061 0.000 2.240 106 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 106 L C 2.378 179.012 176.870 -0.394 0.000 1.106 106 L CA 0.711 55.479 54.840 -0.120 0.000 0.793 106 L CB -0.442 41.668 42.059 0.085 0.000 0.927 106 L HN 0.173 nan 8.230 nan 0.000 0.446 107 S N -0.837 114.649 115.700 -0.357 0.000 2.383 107 S HA -0.148 4.321 4.470 -0.001 0.000 0.227 107 S C 2.018 176.384 174.600 -0.390 0.000 1.026 107 S CA 1.624 59.598 58.200 -0.378 0.000 0.981 107 S CB -0.229 62.763 63.200 -0.347 0.000 0.818 107 S HN 0.380 nan 8.310 nan 0.000 0.472 108 T N 2.642 116.999 114.554 -0.329 0.000 2.777 108 T HA 0.021 4.371 4.350 -0.001 0.000 0.266 108 T C 1.604 176.016 174.700 -0.480 0.000 1.040 108 T CA 0.881 62.791 62.100 -0.318 0.000 1.141 108 T CB -0.296 68.453 68.868 -0.197 0.000 0.868 108 T HN 0.110 nan 8.240 nan 0.000 0.444 109 L N 1.184 122.076 121.223 -0.551 0.000 2.093 109 L HA 0.126 4.466 4.340 -0.001 0.000 0.208 109 L C 2.763 179.194 176.870 -0.732 0.000 1.085 109 L CA 1.236 55.705 54.840 -0.618 0.000 0.755 109 L CB -1.492 40.295 42.059 -0.453 0.000 0.904 109 L HN 0.204 nan 8.230 nan 0.000 0.435 110 A N -0.619 121.613 122.820 -0.981 0.000 1.865 110 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 110 A C 2.439 179.747 177.584 -0.459 0.000 1.191 110 A CA 2.199 53.741 52.037 -0.825 0.000 0.623 110 A CB -1.018 17.584 19.000 -0.664 0.000 0.826 110 A HN 0.198 nan 8.150 nan 0.000 0.444 111 V N -0.113 119.517 119.914 -0.473 0.000 2.255 111 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 111 V C 2.329 178.103 176.094 -0.533 0.000 1.051 111 V CA 2.190 64.190 62.300 -0.500 0.000 1.018 111 V CB -1.031 30.404 31.823 -0.646 0.000 0.641 111 V HN 0.698 nan 8.190 nan 0.000 0.445 112 H N -1.036 117.830 119.070 -0.340 0.000 2.551 112 H HA 0.289 4.844 4.556 -0.001 0.000 0.266 112 H C 0.703 175.920 175.328 -0.185 0.000 0.964 112 H CA 0.602 56.489 56.048 -0.270 0.000 1.180 112 H CB 0.422 29.968 29.762 -0.361 0.000 1.408 112 H HN 0.331 nan 8.280 nan 0.000 0.563 113 L N 2.239 123.392 121.223 -0.117 0.000 2.625 113 L HA 0.185 4.524 4.340 -0.001 0.000 0.255 113 L C -1.752 175.125 176.870 0.012 0.000 1.493 113 L CA -1.229 53.595 54.840 -0.028 0.000 0.796 113 L CB 1.715 43.779 42.059 0.008 0.000 1.064 113 L HN -0.070 nan 8.230 nan 0.000 0.516 114 P HA -0.147 nan 4.420 nan 0.000 0.214 114 P C 0.797 178.149 177.300 0.087 0.000 1.162 114 P CA 1.422 64.546 63.100 0.040 0.000 0.879 114 P CB 0.226 31.923 31.700 -0.004 0.000 0.786 115 N N -0.096 118.640 118.700 0.059 0.000 2.381 115 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 115 N C 1.150 176.703 175.510 0.072 0.000 1.025 115 N CA 1.033 54.117 53.050 0.057 0.000 0.888 115 N CB -0.433 38.078 38.487 0.039 0.000 0.965 115 N HN 0.251 nan 8.380 nan 0.000 0.438 116 D N -0.411 120.049 120.400 0.098 0.000 2.338 116 D HA -0.008 4.631 4.640 -0.001 0.000 0.208 116 D C 0.105 176.501 176.300 0.160 0.000 0.997 116 D CA 0.014 54.080 54.000 0.110 0.000 0.880 116 D CB -0.144 40.719 40.800 0.105 0.000 0.980 116 D HN 0.094 nan 8.370 nan 0.000 0.509 117 F N 3.326 123.278 119.950 0.002 0.000 2.659 117 F HA 0.110 4.637 4.527 0.000 0.000 0.360 117 F C 0.806 176.619 175.800 0.022 0.000 1.218 117 F CA -0.604 57.395 58.000 -0.001 0.000 1.317 117 F CB -0.753 38.215 39.000 -0.053 0.000 1.697 117 F HN -0.272 nan 8.300 nan 0.000 0.637 118 T N 1.219 115.714 114.554 -0.100 0.000 2.726 118 T HA 0.188 4.538 4.350 -0.001 0.000 0.294 118 T C -1.619 172.963 174.700 -0.197 0.000 1.013 118 T CA -1.342 60.697 62.100 -0.102 0.000 0.996 118 T CB 0.813 69.655 68.868 -0.043 0.000 1.016 118 T HN 0.138 nan 8.240 nan 0.000 0.529 119 P HA 0.067 nan 4.420 nan 0.000 0.219 119 P C 1.511 178.752 177.300 -0.099 0.000 1.150 119 P CA 1.113 64.165 63.100 -0.080 0.000 0.814 119 P CB -0.275 31.399 31.700 -0.042 0.000 0.787 120 A N -0.646 122.128 122.820 -0.076 0.000 1.897 120 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 120 A C 2.260 179.809 177.584 -0.058 0.000 1.181 120 A CA 1.500 53.503 52.037 -0.057 0.000 0.620 120 A CB -1.531 17.448 19.000 -0.035 0.000 0.821 120 A HN 0.014 nan 8.150 nan 0.000 0.443 121 V N -0.334 119.536 119.914 -0.073 0.000 2.453 121 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 121 V C 2.373 178.415 176.094 -0.087 0.000 1.048 121 V CA 2.049 64.315 62.300 -0.057 0.000 1.049 121 V CB -1.105 30.700 31.823 -0.030 0.000 0.672 121 V HN 0.842 nan 8.190 nan 0.000 0.457 122 H N 0.226 119.036 119.070 -0.432 0.000 2.387 122 H HA -0.199 4.357 4.556 0.001 0.000 0.299 122 H C 2.197 177.434 175.328 -0.152 0.000 1.099 122 H CA 1.377 57.106 56.048 -0.532 0.000 1.315 122 H CB 0.214 29.540 29.762 -0.727 0.000 1.380 122 H HN 0.448 nan 8.280 nan 0.000 0.513 123 A N 0.104 122.871 122.820 -0.087 0.000 1.854 123 A HA -0.111 4.209 4.320 -0.001 0.000 0.214 123 A C 2.594 180.185 177.584 0.013 0.000 1.192 123 A CA 1.362 53.344 52.037 -0.091 0.000 0.611 123 A CB -0.708 18.226 19.000 -0.110 0.000 0.832 123 A HN 0.463 nan 8.150 nan 0.000 0.442 124 S N -0.202 115.514 115.700 0.026 0.000 2.400 124 S HA -0.129 4.340 4.470 -0.001 0.000 0.232 124 S C 1.631 176.310 174.600 0.132 0.000 1.025 124 S CA 1.397 59.634 58.200 0.062 0.000 0.993 124 S CB -0.360 62.864 63.200 0.039 0.000 0.808 124 S HN 0.354 nan 8.310 nan 0.000 0.478 125 L N 1.436 122.753 121.223 0.157 0.000 2.465 125 L HA -0.005 4.334 4.340 -0.001 0.000 0.224 125 L C 2.000 179.054 176.870 0.308 0.000 1.145 125 L CA 1.184 56.178 54.840 0.257 0.000 0.834 125 L CB -0.200 42.041 42.059 0.303 0.000 0.944 125 L HN 0.244 nan 8.230 nan 0.000 0.451 126 D N -0.827 119.706 120.400 0.222 0.000 2.262 126 D HA -0.094 4.545 4.640 -0.001 0.000 0.212 126 D C 1.881 178.249 176.300 0.113 0.000 0.964 126 D CA 0.615 54.721 54.000 0.177 0.000 0.875 126 D CB 0.422 41.299 40.800 0.129 0.000 0.996 126 D HN 0.244 nan 8.370 nan 0.000 0.497 127 K N -0.309 120.152 120.400 0.101 0.000 2.155 127 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 127 K C 2.009 178.646 176.600 0.062 0.000 1.052 127 K CA 0.555 56.878 56.287 0.060 0.000 0.948 127 K CB -0.092 32.439 32.500 0.052 0.000 0.728 127 K HN 0.110 nan 8.250 nan 0.000 0.448 128 F N 1.764 121.711 119.950 -0.005 0.000 2.039 128 F HA -0.117 4.409 4.527 -0.002 0.000 0.294 128 F C 1.698 177.477 175.800 -0.034 0.000 1.130 128 F CA 1.264 59.245 58.000 -0.031 0.000 1.189 128 F CB -0.398 38.576 39.000 -0.042 0.000 0.983 128 F HN -0.169 nan 8.300 nan 0.000 0.471 129 L N -0.334 120.814 121.223 -0.125 0.000 2.351 129 L HA -0.230 4.110 4.340 -0.001 0.000 0.220 129 L C 2.583 179.323 176.870 -0.216 0.000 1.127 129 L CA 1.343 56.052 54.840 -0.219 0.000 0.786 129 L CB -0.724 41.383 42.059 0.080 0.000 0.914 129 L HN 0.309 nan 8.230 nan 0.000 0.443 130 S N -1.007 114.600 115.700 -0.156 0.000 2.404 130 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 130 S C 2.235 176.724 174.600 -0.185 0.000 1.040 130 S CA 0.953 59.078 58.200 -0.125 0.000 0.957 130 S CB -0.015 63.153 63.200 -0.053 0.000 0.826 130 S HN 0.571 nan 8.310 nan 0.000 0.491 131 S N 0.949 116.519 115.700 -0.216 0.000 2.399 131 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 131 S C 1.780 176.202 174.600 -0.296 0.000 1.022 131 S CA 1.345 59.419 58.200 -0.211 0.000 0.983 131 S CB -0.719 62.386 63.200 -0.158 0.000 0.803 131 S HN 0.315 nan 8.310 nan 0.000 0.480 132 V N 2.048 121.689 119.914 -0.456 0.000 2.270 132 V HA -0.106 4.013 4.120 -0.001 0.000 0.245 132 V C 2.875 178.762 176.094 -0.344 0.000 1.043 132 V CA 2.096 64.128 62.300 -0.446 0.000 1.014 132 V CB -1.211 30.244 31.823 -0.613 0.000 0.645 132 V HN 0.574 nan 8.190 nan 0.000 0.447 133 S N -0.065 115.449 115.700 -0.309 0.000 2.440 133 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 133 S C 1.907 176.221 174.600 -0.476 0.000 1.010 133 S CA 1.806 59.781 58.200 -0.376 0.000 0.972 133 S CB -0.368 62.716 63.200 -0.194 0.000 0.774 133 S HN 0.717 nan 8.310 nan 0.000 0.501 134 T N 1.120 115.481 114.554 -0.322 0.000 3.035 134 T HA 0.095 4.445 4.350 -0.001 0.000 0.259 134 T C 1.757 176.300 174.700 -0.263 0.000 1.078 134 T CA 0.458 62.398 62.100 -0.267 0.000 1.132 134 T CB -0.022 68.740 68.868 -0.177 0.000 0.900 134 T HN 0.232 nan 8.240 nan 0.000 0.480 135 V N 1.334 121.090 119.914 -0.262 0.000 2.951 135 V HA 0.142 4.262 4.120 -0.001 0.000 0.255 135 V C 1.919 177.857 176.094 -0.261 0.000 1.088 135 V CA 1.044 63.212 62.300 -0.220 0.000 1.109 135 V CB -0.443 31.267 31.823 -0.187 0.000 0.724 135 V HN 0.455 nan 8.190 nan 0.000 0.471 136 L N 0.425 121.429 121.223 -0.365 0.000 2.592 136 L HA 0.095 4.434 4.340 -0.001 0.000 0.227 136 L C 1.880 178.445 176.870 -0.508 0.000 1.127 136 L CA 1.103 55.694 54.840 -0.415 0.000 0.884 136 L CB -0.139 41.617 42.059 -0.505 0.000 1.065 136 L HN 0.523 nan 8.230 nan 0.000 0.457 137 T N -5.994 108.237 114.554 -0.539 0.000 3.058 137 T HA 0.006 4.355 4.350 -0.001 0.000 0.278 137 T C 1.585 175.954 174.700 -0.553 0.000 0.974 137 T CA 0.406 62.130 62.100 -0.626 0.000 0.893 137 T CB 0.098 68.661 68.868 -0.508 0.000 1.138 137 T HN 0.175 nan 8.240 nan 0.000 0.529 138 S N 1.410 116.899 115.700 -0.351 0.000 2.584 138 S HA -0.007 4.462 4.470 -0.001 0.000 0.240 138 S C 1.743 176.227 174.600 -0.195 0.000 0.975 138 S CA 0.305 58.374 58.200 -0.218 0.000 0.949 138 S CB -0.488 62.615 63.200 -0.162 0.000 0.761 138 S HN 0.420 nan 8.310 nan 0.000 0.536 139 K N 1.176 121.389 120.400 -0.312 0.000 2.525 139 K HA -0.019 4.301 4.320 -0.001 0.000 0.192 139 K C -0.252 176.327 176.600 -0.035 0.000 1.029 139 K CA 0.319 56.493 56.287 -0.189 0.000 1.029 139 K CB -0.263 32.125 32.500 -0.186 0.000 0.814 139 K HN 0.705 nan 8.250 nan 0.000 0.503 140 Y N 0.902 121.194 120.300 -0.013 0.000 2.746 140 Y HA 0.281 4.830 4.550 -0.002 0.000 0.312 140 Y C 0.547 176.436 175.900 -0.018 0.000 1.117 140 Y CA -1.079 57.017 58.100 -0.006 0.000 1.324 140 Y CB 0.485 38.943 38.460 -0.004 0.000 1.173 140 Y HN -0.176 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.545 120.500 0.075 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.117 56.100 0.028 0.000 0.921 141 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535